MMsINC Database Search


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MMsINC code: MMs01736790

Type: Neutral
Formula: C₁₅H₂₅N₅O₄

SMILES:

O=C1N(CCN(CC)CC)C(=O)N(c2ncn(c12)CC(O)CO)C

InChI:

InChI=1/C15H25N5O4/c1-4-18(5-2)6-7-20-14(23)12-13(17(3)15(20)24)16-10-19(12)8-11(22)9-21/h10-11,21-22H,4-9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.772 kcal/mol

Physical Properties
Molecular Weight: 339.396 g/mol	logS: -0.83556	SlogP: -0.1435	Reactive groups: 0

Topological Properties
Globularity: 0.0915854	Sterimol/B1: 2.36077	Sterimol/B2: 3.13825	Sterimol/B3: 5.29228
Sterimol/B4: 8.89283	Sterimol/L: 15.1541

Surface and Volume Properties
Accessible surface: 601.732	Positive charged surface: 472.891	Negative charged surface: 128.84	Volume: 322.125
Hydrophobic surface: 392.506	Hydrophilic surface: 209.226

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01736791
IBS-ZINC00485704